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MMsINC code: MMs01369481

Type: Neutral
Formula: C₁₇H₁₈BrNO₅S

SMILES:

Brc1cc(S(=O)(=O)NC(Cc2ccccc2)C(O)=O)c(OCC)cc1

InChI:

InChI=1/C17H18BrNO5S/c1-2-24-15-9-8-13(18)11-16(15)25(22,23)19-14(17(20)21)10-12-6-4-3-5-7-12/h3-9,11,14,19H,2,10H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8552 kcal/mol

Physical Properties
Molecular Weight: 428.303 g/mol	logS: -4.51605	SlogP: 2.82197	Reactive groups: 0

Topological Properties
Globularity: 0.149056	Sterimol/B1: 2.52964	Sterimol/B2: 2.84349	Sterimol/B3: 4.83594
Sterimol/B4: 8.58091	Sterimol/L: 15.2575

Surface and Volume Properties
Accessible surface: 568.673	Positive charged surface: 266.354	Negative charged surface: 302.319	Volume: 340
Hydrophobic surface: 432.502	Hydrophilic surface: 136.171

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01369482
ENAMINE-ZINC03319737